4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

C26H31N3O4 — CID 42451238

IUPAC4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1C
InChIInChI=1S/C26H31N3O4/c1-18-15-19(8-9-23(18)32-2)16-27-10-12-28(13-11-27)22-7-3-6-21-24(22)26(31)29(25(21)30)17-20-5-4-14-33-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyOHDHERCDFPTWAT-FQEVSTJZSA-N
MW449.55 g/mol
LogP3.10
Rot. Bonds6

About 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 42451238) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID42451238
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1C
InChIInChI=1S/C26H31N3O4/c1-18-15-19(8-9-23(18)32-2)16-27-10-12-28(13-11-27)22-7-3-6-21-24(22)26(31)29(25(21)30)17-20-5-4-14-33-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyOHDHERCDFPTWAT-FQEVSTJZSA-N
XLogP3.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42436207
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
(5R)-5-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42381499

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (CID 42451238) is 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is COc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1C.
What is the InChIKey of 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is OHDHERCDFPTWAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-15-19(8-9-23(18)32-2)16-27-10-12-28(13-11-27)22-7-3-6-21-24(22)26(31)29(25(21)30)17-20-5-4-14-33-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 42451238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).